相关论文: Relativistic quintuple-zeta basis sets for the s b…

The nuclear matrix elements for the momentum quadrupole operator are important for the interpretation of precision atomic physics experiments that search for violations of local Lorentz and CPT symmetry and for new spin-dependent forces. We…

Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…

Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…

Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…

The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…

Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…

Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of…

Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…

It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…

The Woods-Saxon basis has been suggested to replace the widely used harmonic oscillator basis for solving the relativistic mean field (RMF) theory in order to generalize it to study exotic nuclei. As examples, relativistic Hartree theory is…

A many body Hamiltonian comprising pairing, quadrupole-quadrupole and spin-spin interaction is treated within a projected spherical basis with the aim of describing the detailed structure of the magnetic states of orbital and spin-flip…

We introduce new correlation consistent effective core potentials (ccECPs) for the elements I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with $4d$, $5d$, $6s$ and $6p$ valence spaces. These ccECPs are given as a sum of spin-orbit averaged…

A rest frame valence quark model is applied to the deep inelastic scattering of charged leptons by protons. The parameters of the model are determined by a fit to unpolarized electron cross sections. The model then can be used to calculate…

Quantitative theoretical techniques for understanding the substructure of jets at the LHC enable new insights into the dynamics of QCD, and novel approaches to search for new physics. Recently, there has been a program to reformulate jet…

Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…

Valence-bond-based wavefunctions, such as the spin-coupled generalized valence bond (SCGVB) ansatz, provide compact and chemically interpretable descriptions of strong correlation. However, their non-orthogonal determinant structure poses a…

The nuclear shell model is one of the successful models in theoretical understanding of nuclear structure. If a convenient effective interaction can be found between nucleons, various observables such as energies of nuclear states are…

The idea of quantum computation is the most promising recent developments in the high-tech domain, while experimental realization of a quantum computer poses a formidable challenge. Among the proposed models especially attractive are…

Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…

The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…